(5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C20H22N4O3S — CID 7281438

IUPAC(5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)N1CCc2c(sc3c2C(=O)N[C@@H](/C=C\c2ccc([N+](=O)[O-])cc2)N3)C1
InChIInChI=1S/C20H22N4O3S/c1-12(2)23-10-9-15-16(11-23)28-20-18(15)19(25)21-17(22-20)8-5-13-3-6-14(7-4-13)24(26)27/h3-8,12,17,22H,9-11H2,1-2H3,(H,21,25)/b8-5-/t17-/m1/s1
InChIKeyXHHNZJBIULDCMU-CTEOGUNLSA-N
MW398.49 g/mol
LogP3.62
Rot. Bonds4

About (5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7281438) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7281438
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name(5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)N1CCc2c(sc3c2C(=O)N[C@@H](/C=C\c2ccc([N+](=O)[O-])cc2)N3)C1
InChIInChI=1S/C20H22N4O3S/c1-12(2)23-10-9-15-16(11-23)28-20-18(15)19(25)21-17(22-20)8-5-13-3-6-14(7-4-13)24(26)27/h3-8,12,17,22H,9-11H2,1-2H3,(H,21,25)/b8-5-/t17-/m1/s1
InChIKeyXHHNZJBIULDCMU-CTEOGUNLSA-N
XLogP3.62
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Related Compounds

(5S)-5-[(E)-2-(furan-2-yl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280307
(5S)-11-ethyl-5-[(Z)-2-(3-nitrophenyl)ethenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7282149
11-methyl-5-[2-(2-nitrophenyl)ethenyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3511229
(2S)-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7640474
11-ethyl-5-(2-phenylethenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 5238418
(5S)-5-[(Z)-2-(1,3-benzodioxol-5-yl)ethenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 92853465
(2S,7S)-7-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7287861
(5R)-5-(4-methoxy-3-nitrophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280344
(5S)-5-(4-methylphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280316
5-(4-chlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3515426
(2R)-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 957973
(5R)-5-(2-hydroxyphenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280245

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7281438) is (5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for (5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(C)N1CCc2c(sc3c2C(=O)N[C@@H](/C=C\c2ccc([N+](=O)[O-])cc2)N3)C1.
What is the InChIKey of (5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is XHHNZJBIULDCMU-CTEOGUNLSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12(2)23-10-9-15-16(11-23)28-20-18(15)19(25)21-17(22-20)8-5-13-3-6-14(7-4-13)24(26)27/h3-8,12,17,22H,9-11H2,1-2H3,(H,21,25)/b8-5-/t17-/m1/s1.
What are the key properties of (5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 398.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(Z)-2-(4-nitrophenyl)ethenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7281438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).